hex-5-enyl hex-5-enoate

C12H20O2 — CID 12613775

IUPAChex-5-enyl hex-5-enoate
SMILESC=CCCCCOC(=O)CCCC=C
InChIInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-4H,1-2,5-11H2
InChIKeyOQOPHLYZOBOPPA-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds9

About hex-5-enyl hex-5-enoate

hex-5-enyl hex-5-enoate (PubChem CID 12613775) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is hex-5-enyl hex-5-enoate.

Molecular Properties

Compound Namehex-5-enyl hex-5-enoate
PubChem CID12613775
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namehex-5-enyl hex-5-enoate
SMILESC=CCCCCOC(=O)CCCC=C
InChIInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-4H,1-2,5-11H2
InChIKeyOQOPHLYZOBOPPA-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-5-enyl hex-5-enoate?
The IUPAC name of hex-5-enyl hex-5-enoate (CID 12613775) is hex-5-enyl hex-5-enoate.
What is the SMILES notation for hex-5-enyl hex-5-enoate?
The canonical SMILES for hex-5-enyl hex-5-enoate is C=CCCCCOC(=O)CCCC=C.
What is the InChIKey of hex-5-enyl hex-5-enoate?
The InChIKey is OQOPHLYZOBOPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-4H,1-2,5-11H2.
What are the key properties of hex-5-enyl hex-5-enoate?
hex-5-enyl hex-5-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl hex-5-enoate is sourced from PubChem (CID 12613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).